N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine

C15H24ClNS — CID 114065011

IUPACN-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(SC(C)C(C)C)cc1Cl
InChIInChI=1S/C15H24ClNS/c1-10(2)12(5)18-14-7-6-13(15(16)8-14)9-17-11(3)4/h6-8,10-12,17H,9H2,1-5H3
InChIKeyXQBXTYCXUIIEPN-UHFFFAOYSA-N
MW285.88 g/mol
LogP4.97
Rot. Bonds6

About N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine

N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 114065011) has the molecular formula C15H24ClNS and a molecular weight of 285.88 g/mol. Its IUPAC name is N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID114065011
Molecular FormulaC15H24ClNS
Molecular Weight285.88 g/mol
Exact Mass285.13
IUPAC NameN-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(SC(C)C(C)C)cc1Cl
InChIInChI=1S/C15H24ClNS/c1-10(2)12(5)18-14-7-6-13(15(16)8-14)9-17-11(3)4/h6-8,10-12,17H,9H2,1-5H3
InChIKeyXQBXTYCXUIIEPN-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.88
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 107761605
N-[(2-chloro-4-iodophenyl)methyl]propan-2-amine
CID 130669925
N-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
CID 63806775
3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 107091328
(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol
CID 114986509
(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
CID 97357838
N-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114064938
1-[(2,4-dichlorophenyl)methylamino]ethanethiol
CID 143498139
3-chloro-N-ethyl-N-propan-2-yl-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 107091216
N-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine
CID 114864276
(2R)-2-[(2,4-dichlorophenyl)methylamino]propan-1-ol
CID 93082944
N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761637

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine (CID 114065011) is N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(SC(C)C(C)C)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is XQBXTYCXUIIEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNS/c1-10(2)12(5)18-14-7-6-13(15(16)8-14)9-17-11(3)4/h6-8,10-12,17H,9H2,1-5H3.
What are the key properties of N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 285.88 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 114065011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).